smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100782700	571838241	/nfs/dbraw/zinc/83/82/41/571838241.db2.gz	RKDWVYHBXWADKI-DFFQUUAHSA-N	-2	0	364.438	1.902	1	30	endogenous,in-man	FDEFRL
C[C@H]1CCC(=NNc2ccc(CC(=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153713	205038838	/nfs/dbraw/zinc/03/88/38/205038838.db2.gz	MUXITWHVKFMTPT-RDTFRXKYSA-N	-2	0	370.365	1.740	1	30		FDEFRL
C[C@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466122	205071593	/nfs/dbraw/zinc/07/15/93/205071593.db2.gz	HLVACOKQXMSDTJ-PQHMUEMWSA-N	-2	0	356.338	1.811	1	30		FDEFRL
C[C@@H]1CCC(=CNc2ccc(CC(=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100769690	209217993	/nfs/dbraw/zinc/21/79/93/209217993.db2.gz	ZNBGTJZAUZCVFV-GXBAXFRPSA-N	-2	0	369.377	1.810	1	30		FDEFRL
C[C@@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2ncc(C(=O)NO)c(=O)n21	ZINC000040465901	208254903	/nfs/dbraw/zinc/25/49/03/208254903.db2.gz	YZDOFYWRPVZVQD-ACLKWTDMSA-N	-2	0	371.353	1.232	1	30		FDEFRL
C[C@@H]1CCC(N=Nc2ccc(C(=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466270	208254977	/nfs/dbraw/zinc/25/49/77/208254977.db2.gz	PCHABWHZLMMXNN-FLNUOUKISA-N	-2	0	356.338	1.811	1	30		FDEFRL
C[C@H]1CCC(N=Nc2ccc(C(=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466272	208254401	/nfs/dbraw/zinc/25/44/01/208254401.db2.gz	PCHABWHZLMMXNN-PQHMUEMWSA-N	-2	0	356.338	1.811	1	30		FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)[O-])(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778393	571827660	/nfs/dbraw/zinc/82/76/60/571827660.db2.gz	HILUWRPVFKJTAD-AVGZFMBRSA-N	-2	0	362.378	1.345	1	30	endogenous,in-man	FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)[O-])(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000100778405	571827729	/nfs/dbraw/zinc/82/77/29/571827729.db2.gz	OCSSJFLGODGXOU-WEGAJHPPSA-N	-2	0	360.362	1.121	1	30	endogenous,in-man	FDEFRL
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100782705	571838110	/nfs/dbraw/zinc/83/81/10/571838110.db2.gz	RKDWVYHBXWADKI-CKXSVFADSA-N	-2	0	364.438	1.902	1	30	endogenous,in-man	FDEFRL
C=c1c(C#N)c([O-])[n-]c(=O)c1=CNc1ccc(S(=O)(=O)CCO)cc1	ZINC000013126178	220058207	/nfs/dbraw/zinc/05/82/07/220058207.db2.gz	HKABCQMQTDLXGX-GIJQJNRQSA-N	-2	0	361.379	1.190	1	30		FDEFRL
N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)[O-])cc2)C(=O)[O-])cc1	ZINC000013816065	220097210	/nfs/dbraw/zinc/09/72/10/220097210.db2.gz	AWIUPVWBIFECDM-OAHLLOKOSA-N	-2	0	374.374	1.231	1	30		FDEFRL
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C(=O)[O-])(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000085489501	291034767	/nfs/dbraw/zinc/03/47/67/291034767.db2.gz	HILUWRPVFKJTAD-DVFNKOLSSA-N	-2	0	362.378	1.345	1	30	biogenic,in-vitro	FDEFRL
C[C@@H]1CC(=CNc2ccccc2C(=O)[O-])c2ncc(C(=O)[O-])c(=O)n2C1	ZINC000100771348	222253222	/nfs/dbraw/zinc/25/32/22/222253222.db2.gz	IQCXHOWSYPRCSO-WDPYWSEUSA-N	-2	0	355.350	1.739	1	30		FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)[O-])(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778401	571827711	/nfs/dbraw/zinc/82/77/11/571827711.db2.gz	OCSSJFLGODGXOU-AVGZFMBRSA-N	-2	0	360.362	1.121	1	30	endogenous,in-man	FDEFRL
N#Cc1ccc(C[C@H](C(=O)[O-])N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1	ZINC000013815995	220097178	/nfs/dbraw/zinc/09/71/78/220097178.db2.gz	SCSKIFRAJVKSKW-OAHLLOKOSA-N	-2	0	364.313	1.548	1	30		FDEFRL
Cc1nn(-c2ccccc2)c(Cl)c1C=CC([O-])=C1C(=O)[N-]C(=O)NC1=O	ZINC000102887232	205982663	/nfs/dbraw/zinc/98/26/63/205982663.db2.gz	VGEXVPKETQJORW-BQYQJAHWSA-N	-2	0	372.768	1.399	1	30		FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)[O-])(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000100778402	571827721	/nfs/dbraw/zinc/82/77/21/571827721.db2.gz	OCSSJFLGODGXOU-FTACNGKHSA-N	-2	0	360.362	1.121	1	30	endogenous,in-man	FDEFRL
C[C@@H]1CCC(=NNc2ccc(CC(=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153712	205038716	/nfs/dbraw/zinc/03/87/16/205038716.db2.gz	MUXITWHVKFMTPT-DAFGNKQDSA-N	-2	0	370.365	1.740	1	30		FDEFRL
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100782707	571838086	/nfs/dbraw/zinc/83/80/86/571838086.db2.gz	RKDWVYHBXWADKI-BFQVPEILSA-N	-2	0	364.438	1.902	1	30	endogenous,in-man	FDEFRL
C[C@H]1CCC(=CNc2ccc(CC(=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100769692	205948118	/nfs/dbraw/zinc/94/81/18/205948118.db2.gz	ZNBGTJZAUZCVFV-QQZXWGPFSA-N	-2	0	369.377	1.810	1	30		FDEFRL
C[C@H]1CCn2c(=O)c(C(=O)[O-])cnc2C1=CNc1ccccc1C(=O)[O-]	ZINC000100770834	209217972	/nfs/dbraw/zinc/21/79/72/209217972.db2.gz	WDCGWRPXIVJGPY-WHGJXMNKSA-N	-2	0	355.350	1.739	1	30		FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)[O-])(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000100778395	571827684	/nfs/dbraw/zinc/82/76/84/571827684.db2.gz	HILUWRPVFKJTAD-FTACNGKHSA-N	-2	0	362.378	1.345	1	30	endogenous,in-man	FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)[O-])(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100778397	571827700	/nfs/dbraw/zinc/82/77/00/571827700.db2.gz	HILUWRPVFKJTAD-MONBTQTDSA-N	-2	0	362.378	1.345	1	30	endogenous,in-man	FDEFRL
C[C@H]1CCC(N=Nc2cccc(C(=O)[O-])c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040639361	208261585	/nfs/dbraw/zinc/26/15/85/208261585.db2.gz	QQGBZUQOTMUNMV-PQHMUEMWSA-N	-2	0	356.338	1.811	1	30		FDEFRL
O=C([O-])C(=O)C=C([O-])c1ccc2ncc(C(=O)C=C(O)C(=O)[O-])c(O)c2c1	ZINC000101083057	209220704	/nfs/dbraw/zinc/22/07/04/209220704.db2.gz	BFJBLHQIHXGRDD-VQCVYIJISA-N	-3	0	373.273	1.046	1	30		FDEFRL
C[C@@H]1CCn2c(=O)c(C(=O)[O-])cnc2C1=CNc1ccccc1C(=O)[O-]	ZINC000100770829	222251642	/nfs/dbraw/zinc/25/16/42/222251642.db2.gz	WDCGWRPXIVJGPY-OQOREVAYSA-N	-2	0	355.350	1.739	1	30		FDEFRL
C[C@H]1CCC(=CNc2ccccc2C(=O)[O-])c2ncc(C(=O)[O-])c(=O)n21	ZINC000101185217	222264954	/nfs/dbraw/zinc/26/49/54/222264954.db2.gz	LHNYMLUZEPTDMD-WHGJXMNKSA-N	-2	0	355.350	1.881	1	30		FDEFRL
CCCCCCCCCC[NH2+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000103224920	222326044	/nfs/dbraw/zinc/32/60/44/222326044.db2.gz	CYBMRIACGCAALQ-UHFFFAOYSA-N	-3	0	361.312	1.718	1	30		FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)[O-])(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000095884442	571800983	/nfs/dbraw/zinc/80/09/83/571800983.db2.gz	HILUWRPVFKJTAD-WEGAJHPPSA-N	-2	0	362.378	1.345	1	30	endogenous,in-man	FDEFRL
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C(=O)[O-]	ZINC000100782702	571838204	/nfs/dbraw/zinc/83/82/04/571838204.db2.gz	RKDWVYHBXWADKI-DJQAIUINSA-N	-2	0	364.438	1.902	1	30	endogenous,in-man	FDEFRL
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)[O-])(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100778404	571827676	/nfs/dbraw/zinc/82/76/76/571827676.db2.gz	OCSSJFLGODGXOU-MONBTQTDSA-N	-2	0	360.362	1.121	1	30	endogenous,in-man	FDEFRL
C[C@@H]1CCC(=CNc2ccccc2C(=O)[O-])c2ncc(C(=O)[O-])c(=O)n21	ZINC000101185212	222265275	/nfs/dbraw/zinc/26/52/75/222265275.db2.gz	LHNYMLUZEPTDMD-OQOREVAYSA-N	-2	0	355.350	1.881	1	30		FDEFRL
C[C@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2ncc(C(=O)[O-])c(=O)n21	ZINC000100762133	222252381	/nfs/dbraw/zinc/25/23/81/222252381.db2.gz	HLVACOKQXMSDTJ-UTUXFNOQSA-N	-2	0	356.338	1.811	1	30		FDEFRL
O=C([O-])C(=O)CC(=O)c1cc(C(=O)CC(=O)C(=O)[O-])c2ccccc2n1	ZINC000100917241	222256375	/nfs/dbraw/zinc/25/63/75/222256375.db2.gz	HHBSEHHTLVCOKQ-QXFGSWAMSA-N	-2	0	357.274	1.340	1	30		FDEFRL